Chemical Properties of Phthalic acid, isobutyl 3-methoxy-4-nitrobenzyl ester

InChI

InChI=1S/C20H21NO7/c1-13(2)11-27-19(22)15-6-4-5-7-16(15)20(23)28-12-14-8-9-17(21(24)25)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3

InChI Key

ICMIQBBNDRPXAC-UHFFFAOYSA-N

Formula

C20H21NO7

SMILES

COc1cc(COC(=O)c2ccccc2C(=O)OCC(C)C)ccc1[N+](=O)[O-]

Molecular Weight¹

387.38

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.0221		Relay (1.0) Calculated Property
ΔfG°	-226.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-719.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.07	kJ/mol	Joback Calculated Property
ΔvapH°	109.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-5.24		Relay (1.0) Calculated Property
logPoct/wat	3.773		Crippen Calculated Property
McVol	283.310	ml/mol	McGowan Calculated Property
Pc	1699.10	kPa	Joback Calculated Property
Inp	[3343.00; 3343.00]
Inp	3343.00		NIST
Inp	3343.00		NIST
Tboil	682.00	K	Relay (1.0) Calculated Property
Tc	969.57	K	Relay (1.0) Calculated Property
Tfus	325.21	K	Relay (1.0) Calculated Property
Vc	1.019	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[898.05; 922.16]	J/mol×K	[1051.70; 1299.62]
Cp,gas	898.05	J/mol×K	1051.70	Joback Calculated Property
Cp,gas	906.29	J/mol×K	1093.02	Joback Calculated Property
Cp,gas	912.81	J/mol×K	1134.34	Joback Calculated Property
Cp,gas	917.61	J/mol×K	1175.66	Joback Calculated Property
Cp,gas	920.72	J/mol×K	1216.98	Joback Calculated Property
Cp,gas	922.16	J/mol×K	1258.30	Joback Calculated Property
Cp,gas	921.93	J/mol×K	1299.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, isobutyl 3-methoxy-4-nitrobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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